 
data_01sot191
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
Phil Gale
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C45 H31.50 N7.50 O9' 
_chemical_formula_weight          821.28 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pbcn
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-x, y, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z-1/2' 
 'x, -y, z-1/2' 
 '-x-1/2, y-1/2, z' 
 
_cell_length_a                    32.285(2) 
_cell_length_b                    11.8982(6) 
_cell_length_c                    19.8475(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      7624.2(8) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     56739 
_cell_measurement_theta_min       1.00 
_cell_measurement_theta_max       27.48 
 
_exptl_crystal_description      plate 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.06 
_exptl_crystal_size_mid           0.04 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.431 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3408 
_exptl_absorpt_coefficient_mu     0.102 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.9939 
_exptl_absorpt_correction_T_max   0.9980 
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD' 
_diffrn_measurement_method        'Φ & ω scans' 
_diffrn_detector_area_resol_mean  9.091 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             40433 
_diffrn_reflns_av_R_equivalents   0.4075 
_diffrn_reflns_av_sigmaI/netI     0.4909 
_diffrn_reflns_limit_h_min        -38 
_diffrn_reflns_limit_h_max        38 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          3.22 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              5946 
_reflns_number_gt                 1689 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'COLLECT (Hooft, 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)' 
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5946 
_refine_ls_number_parameters      555 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.3726 
_refine_ls_R_factor_gt            0.0941 
_refine_ls_wR_factor_ref          0.1634 
_refine_ls_wR_factor_gt           0.1043 
_refine_ls_goodness_of_fit_ref    0.958 
_refine_ls_restrained_S_all       0.958 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.001 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C37 C 0.5737(3) 0.5426(8) 0.2653(4) 0.025(2) Uani 1 1 d . . . 
C38 C 0.5342(3) 0.4799(7) 0.2557(4) 0.026(2) Uani 1 1 d . . . 
C39 C 0.5219(2) 0.3670(7) 0.2532(4) 0.022(2) Uani 1 1 d . . . 
N6 N 0.7758(2) 0.5711(7) 0.3017(4) 0.040(2) Uani 1 1 d . . . 
N7 N 0.6069(2) 0.4757(5) 0.2801(3) 0.0277(19) Uani 1 1 d . . . 
H7 H 0.6011 0.4040 0.2856 0.033 Uiso 1 1 calc R . . 
N8 N 0.5000 0.5465(7) 0.2500 0.026(3) Uani 1 2 d S . . 
H8 H 0.5000 0.6204 0.2500 0.031 Uiso 1 2 calc SR . . 
O7 O 0.79986(18) 0.4893(5) 0.3022(3) 0.0522(19) Uani 1 1 d . . . 
O8 O 0.78747(17) 0.6688(5) 0.3038(3) 0.0452(18) Uani 1 1 d . . . 
O9 O 0.57511(16) 0.6446(5) 0.2621(3) 0.0328(16) Uani 1 1 d . . . 
C1 C -0.2008(3) 0.7512(8) 0.4566(4) 0.031(2) Uani 1 1 d . . . 
C2 C -0.2072(3) 0.8639(7) 0.4641(4) 0.030(2) Uani 1 1 d . . . 
H2 H -0.2340 0.8923 0.4736 0.036 Uiso 1 1 calc R . . 
C3 C -0.1738(3) 0.9362(7) 0.4575(4) 0.031(2) Uani 1 1 d . . . 
H3 H -0.1775 1.0150 0.4617 0.037 Uiso 1 1 calc R . . 
C4 C -0.1346(3) 0.8921(7) 0.4448(4) 0.025(2) Uani 1 1 d . . . 
C5 C -0.1282(3) 0.7778(7) 0.4363(4) 0.032(2) Uani 1 1 d . . . 
H5 H -0.1013 0.7489 0.4270 0.038 Uiso 1 1 calc R . . 
C6 C -0.1620(3) 0.7072(7) 0.4416(4) 0.040(3) Uani 1 1 d . . . 
H6 H -0.1587 0.6286 0.4351 0.048 Uiso 1 1 calc R . . 
C7 C -0.0605(3) 0.9473(8) 0.4317(4) 0.030(3) Uani 1 1 d . . . 
C8 C -0.0324(3) 1.0450(7) 0.4261(4) 0.028(2) Uani 1 1 d . . . 
C9 C -0.0351(3) 1.1609(7) 0.4287(4) 0.023(2) Uani 1 1 d . . . 
C10 C 0.0052(3) 1.2026(6) 0.4157(3) 0.020(2) Uani 1 1 d . . . 
C11 C 0.0309(3) 1.1115(7) 0.4069(4) 0.021(2) Uani 1 1 d . . . 
C12 C 0.0756(3) 1.0903(8) 0.3931(4) 0.021(2) Uani 1 1 d . . . 
C13 C 0.1429(3) 1.1908(9) 0.3786(4) 0.033(3) Uani 1 1 d . . . 
C14 C 0.1682(3) 1.0977(7) 0.3752(4) 0.032(2) Uani 1 1 d . . . 
H14 H 0.1566 1.0245 0.3780 0.038 Uiso 1 1 calc R . . 
C15 C 0.2102(3) 1.1107(8) 0.3678(4) 0.037(3) Uani 1 1 d . . . 
H15 H 0.2278 1.0468 0.3642 0.044 Uiso 1 1 calc R . . 
C16 C 0.2265(3) 1.2170(9) 0.3657(4) 0.035(3) Uani 1 1 d . . . 
C17 C 0.2017(3) 1.3124(7) 0.3674(4) 0.037(3) Uani 1 1 d . . . 
H17 H 0.2135 1.3853 0.3637 0.045 Uiso 1 1 calc R . . 
C18 C 0.1599(3) 1.2989(7) 0.3745(4) 0.033(2) Uani 1 1 d . . . 
H18 H 0.1423 1.3629 0.3767 0.039 Uiso 1 1 calc R . . 
C19 C 0.0189(2) 1.3227(7) 0.4145(4) 0.023(2) Uani 1 1 d . . . 
C20 C 0.0351(2) 1.3719(7) 0.4722(4) 0.034(2) Uani 1 1 d . . . 
H20 H 0.0360 1.3307 0.5131 0.041 Uiso 1 1 calc R . . 
C21 C 0.0499(2) 1.4805(7) 0.4702(5) 0.041(3) Uani 1 1 d . . . 
H21 H 0.0610 1.5140 0.5097 0.049 Uiso 1 1 calc R . . 
C22 C 0.0486(2) 1.5402(7) 0.4108(5) 0.040(3) Uani 1 1 d . . . 
H22 H 0.0590 1.6148 0.4093 0.049 Uiso 1 1 calc R . . 
C23 C 0.0323(2) 1.4924(7) 0.3538(4) 0.032(2) Uani 1 1 d . . . 
H23 H 0.0312 1.5343 0.3131 0.039 Uiso 1 1 calc R . . 
C24 C 0.0175(2) 1.3823(6) 0.3555(4) 0.027(2) Uani 1 1 d . . . 
H24 H 0.0064 1.3489 0.3159 0.033 Uiso 1 1 calc R . . 
C25 C -0.0728(2) 1.2283(7) 0.4421(5) 0.024(2) Uani 1 1 d . . . 
C26 C -0.0885(3) 1.3036(7) 0.3941(4) 0.032(2) Uani 1 1 d . . . 
H26 H -0.0745 1.3140 0.3525 0.039 Uiso 1 1 calc R . . 
C27 C -0.1245(3) 1.3629(7) 0.4075(4) 0.035(2) Uani 1 1 d . . . 
H27 H -0.1347 1.4139 0.3746 0.042 Uiso 1 1 calc R . . 
C28 C -0.1457(3) 1.3503(7) 0.4669(5) 0.038(3) Uani 1 1 d . . . 
H28 H -0.1702 1.3922 0.4752 0.045 Uiso 1 1 calc R . . 
C29 C -0.1307(3) 1.2751(7) 0.5147(4) 0.038(3) Uani 1 1 d . . . 
H29 H -0.1450 1.2645 0.5562 0.046 Uiso 1 1 calc R . . 
C30 C -0.0943(3) 1.2150(6) 0.5008(4) 0.029(2) Uani 1 1 d . . . 
H30 H -0.0842 1.1634 0.5334 0.035 Uiso 1 1 calc R . . 
C31 C 0.6772(3) 0.4165(7) 0.2829(4) 0.032(3) Uani 1 1 d . . . 
H31 H 0.6678 0.3419 0.2755 0.039 Uiso 1 1 calc R . . 
C32 C 0.7186(3) 0.4379(7) 0.2885(4) 0.030(3) Uani 1 1 d . . . 
H32 H 0.7383 0.3787 0.2850 0.037 Uiso 1 1 calc R . . 
C33 C 0.7313(3) 0.5469(8) 0.2992(4) 0.028(2) Uani 1 1 d . . . 
C34 C 0.7036(3) 0.6355(7) 0.3069(4) 0.030(2) Uani 1 1 d . . . 
H34 H 0.7130 0.7095 0.3161 0.036 Uiso 1 1 calc R . . 
C35 C 0.6620(2) 0.6125(7) 0.3007(3) 0.027(2) Uani 1 1 d . . . 
H35 H 0.6422 0.6712 0.3052 0.032 Uiso 1 1 calc R . . 
C36 C 0.6488(3) 0.5032(8) 0.2879(4) 0.026(2) Uani 1 1 d . . . 
C40 C 0.5489(2) 0.2683(7) 0.2577(4) 0.023(2) Uani 1 1 d . . . 
C41 C 0.5814(3) 0.2534(7) 0.2124(4) 0.030(2) Uani 1 1 d . . . 
H41 H 0.5847 0.3051 0.1764 0.036 Uiso 1 1 calc R . . 
C42 C 0.6088(3) 0.1647(8) 0.2189(4) 0.039(3) Uani 1 1 d . . . 
H42 H 0.6313 0.1571 0.1884 0.047 Uiso 1 1 calc R . . 
C43 C 0.6032(3) 0.0861(7) 0.2709(5) 0.037(3) Uani 1 1 d . . . 
H43 H 0.6220 0.0254 0.2765 0.045 Uiso 1 1 calc R . . 
C44 C 0.5700(3) 0.0989(7) 0.3134(4) 0.030(2) Uani 1 1 d . . . 
H44 H 0.5654 0.0441 0.3474 0.037 Uiso 1 1 calc R . . 
C45 C 0.5432(2) 0.1882(7) 0.3084(4) 0.032(2) Uani 1 1 d . . . 
H45 H 0.5209 0.1954 0.3393 0.038 Uiso 1 1 calc R . . 
N1 N -0.2355(2) 0.6725(7) 0.4648(3) 0.039(2) Uani 1 1 d . . . 
N2 N -0.1015(2) 0.9698(5) 0.4414(3) 0.030(2) Uani 1 1 d . . . 
H2A H -0.1081 1.0411 0.4461 0.036 Uiso 1 1 calc R . . 
N3 N 0.0074(2) 1.0171(5) 0.4130(3) 0.0236(18) Uani 1 1 d . . . 
H3A H 0.0167 0.9479 0.4089 0.028 Uiso 1 1 calc R . . 
N4 N 0.1001(2) 1.1851(5) 0.3898(3) 0.0283(19) Uani 1 1 d . . . 
H4 H 0.0873 1.2498 0.3954 0.034 Uiso 1 1 calc R . . 
N5 N 0.2719(3) 1.2299(7) 0.3615(3) 0.038(2) Uani 1 1 d . . . 
O1 O -0.26994(18) 0.7128(5) 0.4772(3) 0.0515(19) Uani 1 1 d . . . 
O2 O -0.22935(18) 0.5717(5) 0.4563(3) 0.056(2) Uani 1 1 d . . . 
O3 O -0.04643(16) 0.8526(5) 0.4268(3) 0.0317(17) Uani 1 1 d . . . 
O4 O 0.08847(15) 0.9954(4) 0.3868(3) 0.0307(16) Uani 1 1 d . . . 
O5 O 0.29274(19) 1.1430(5) 0.3592(3) 0.057(2) Uani 1 1 d . . . 
O6 O 0.28678(18) 1.3255(5) 0.3609(3) 0.056(2) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C37 O9 1.217(8) . ? 
C37 N7 1.368(9) . ? 
C37 C38 1.489(10) . ? 
C38 N8 1.364(8) . ? 
C38 C39 1.402(9) . ? 
C39 C39 1.420(13) 3_655 ? 
C39 C40 1.464(9) . ? 
N6 O8 1.222(7) . ? 
N6 O7 1.244(8) . ? 
N6 C33 1.468(9) . ? 
N7 C36 1.400(8) . ? 
N8 C38 1.364(8) 3_655 ? 
C1 C2 1.365(9) . ? 
C1 C6 1.389(9) . ? 
C1 N1 1.468(10) . ? 
C2 C3 1.385(9) . ? 
C3 C4 1.391(9) . ? 
C4 C5 1.386(9) . ? 
C4 N2 1.415(9) . ? 
C5 C6 1.382(9) . ? 
C7 O3 1.218(9) . ? 
C7 N2 1.364(9) . ? 
C7 C8 1.478(10) . ? 
C8 N3 1.352(8) . ? 
C8 C9 1.383(9) . ? 
C9 C10 1.414(9) . ? 
C9 C25 1.483(10) . ? 
C10 C11 1.376(9) . ? 
C10 C19 1.496(9) . ? 
C11 N3 1.362(8) . ? 
C11 C12 1.490(10) . ? 
C12 O4 1.210(8) . ? 
C12 N4 1.380(9) . ? 
C13 C14 1.378(10) . ? 
C13 C18 1.400(10) . ? 
C13 N4 1.401(9) . ? 
C14 C15 1.374(9) . ? 
C15 C16 1.371(10) . ? 
C16 C17 1.390(10) . ? 
C16 N5 1.476(10) . ? 
C17 C18 1.368(9) . ? 
C19 C24 1.370(9) . ? 
C19 C20 1.388(9) . ? 
C20 C21 1.378(9) . ? 
C21 C22 1.376(10) . ? 
C22 C23 1.371(9) . ? 
C23 C24 1.395(9) . ? 
C25 C30 1.366(9) . ? 
C25 C26 1.401(9) . ? 
C26 C27 1.384(9) . ? 
C27 C28 1.371(9) . ? 
C28 C29 1.391(9) . ? 
C29 C30 1.405(9) . ? 
C31 C32 1.368(9) . ? 
C31 C36 1.382(10) . ? 
C32 C33 1.376(9) . ? 
C33 C34 1.392(10) . ? 
C34 C35 1.375(9) . ? 
C35 C36 1.391(10) . ? 
C40 C41 1.392(9) . ? 
C40 C45 1.399(9) . ? 
C41 C42 1.384(9) . ? 
C42 C43 1.404(9) . ? 
C43 C44 1.372(9) . ? 
C44 C45 1.374(9) . ? 
N1 O2 1.228(8) . ? 
N1 O1 1.237(7) . ? 
N5 O6 1.234(8) . ? 
N5 O5 1.234(8) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O9 C37 N7 124.2(9) . . ? 
O9 C37 C38 121.7(9) . . ? 
N7 C37 C38 114.0(8) . . ? 
N8 C38 C39 108.9(8) . . ? 
N8 C38 C37 114.4(8) . . ? 
C39 C38 C37 136.6(7) . . ? 
C38 C39 C39 106.6(4) . 3_655 ? 
C38 C39 C40 126.8(7) . . ? 
C39 C39 C40 126.7(4) 3_655 . ? 
O8 N6 O7 123.5(8) . . ? 
O8 N6 C33 119.3(8) . . ? 
O7 N6 C33 117.2(8) . . ? 
C37 N7 C36 130.2(8) . . ? 
C38 N8 C38 109.0(10) 3_655 . ? 
C2 C1 C6 121.9(9) . . ? 
C2 C1 N1 120.0(9) . . ? 
C6 C1 N1 118.1(9) . . ? 
C1 C2 C3 118.9(8) . . ? 
C2 C3 C4 119.3(8) . . ? 
C5 C4 C3 121.9(8) . . ? 
C5 C4 N2 121.4(8) . . ? 
C3 C4 N2 116.6(8) . . ? 
C6 C5 C4 117.9(8) . . ? 
C5 C6 C1 120.0(8) . . ? 
O3 C7 N2 123.7(9) . . ? 
O3 C7 C8 119.5(9) . . ? 
N2 C7 C8 116.9(9) . . ? 
N3 C8 C9 108.1(8) . . ? 
N3 C8 C7 113.8(8) . . ? 
C9 C8 C7 138.0(9) . . ? 
C8 C9 C10 106.6(8) . . ? 
C8 C9 C25 126.6(9) . . ? 
C10 C9 C25 126.7(7) . . ? 
C11 C10 C9 107.5(7) . . ? 
C11 C10 C19 124.8(8) . . ? 
C9 C10 C19 127.6(7) . . ? 
N3 C11 C10 107.6(7) . . ? 
N3 C11 C12 114.6(8) . . ? 
C10 C11 C12 137.8(9) . . ? 
O4 C12 N4 124.1(8) . . ? 
O4 C12 C11 120.7(8) . . ? 
N4 C12 C11 115.2(8) . . ? 
C14 C13 C18 120.3(9) . . ? 
C14 C13 N4 123.6(9) . . ? 
C18 C13 N4 116.1(9) . . ? 
C15 C14 C13 120.0(9) . . ? 
C16 C15 C14 119.1(9) . . ? 
C15 C16 C17 122.1(8) . . ? 
C15 C16 N5 118.6(9) . . ? 
C17 C16 N5 119.3(9) . . ? 
C18 C17 C16 118.4(9) . . ? 
C17 C18 C13 120.0(8) . . ? 
C24 C19 C20 119.9(7) . . ? 
C24 C19 C10 119.9(8) . . ? 
C20 C19 C10 120.1(8) . . ? 
C21 C20 C19 120.2(8) . . ? 
C22 C21 C20 119.9(8) . . ? 
C23 C22 C21 120.3(8) . . ? 
C22 C23 C24 120.1(8) . . ? 
C19 C24 C23 119.7(8) . . ? 
C30 C25 C26 118.1(8) . . ? 
C30 C25 C9 120.4(8) . . ? 
C26 C25 C9 121.4(8) . . ? 
C27 C26 C25 119.9(8) . . ? 
C28 C27 C26 121.8(8) . . ? 
C27 C28 C29 119.0(8) . . ? 
C28 C29 C30 118.9(8) . . ? 
C25 C30 C29 122.2(8) . . ? 
C32 C31 C36 120.3(8) . . ? 
C31 C32 C33 118.5(9) . . ? 
C32 C33 C34 122.7(8) . . ? 
C32 C33 N6 118.7(9) . . ? 
C34 C33 N6 118.5(8) . . ? 
C35 C34 C33 117.8(8) . . ? 
C34 C35 C36 120.0(8) . . ? 
C31 C36 C35 120.5(8) . . ? 
C31 C36 N7 117.2(8) . . ? 
C35 C36 N7 122.3(9) . . ? 
C41 C40 C45 118.4(8) . . ? 
C41 C40 C39 120.7(8) . . ? 
C45 C40 C39 120.9(8) . . ? 
C42 C41 C40 121.3(8) . . ? 
C41 C42 C43 119.6(8) . . ? 
C44 C43 C42 118.5(8) . . ? 
C45 C44 C43 122.3(8) . . ? 
C44 C45 C40 119.7(8) . . ? 
O2 N1 O1 123.4(9) . . ? 
O2 N1 C1 119.0(8) . . ? 
O1 N1 C1 117.5(8) . . ? 
C7 N2 C4 127.7(8) . . ? 
C8 N3 C11 110.1(7) . . ? 
C12 N4 C13 127.8(8) . . ? 
O6 N5 O5 124.1(9) . . ? 
O6 N5 C16 118.9(9) . . ? 
O5 N5 C16 117.1(9) . . ? 
 
_diffrn_measured_fraction_theta_max    0.883 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.883 
_refine_diff_density_max    0.303 
_refine_diff_density_min   -0.318 
_refine_diff_density_rms    0.075 
